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MMsINC code: MMs02839005

Type: Neutral
Formula: C₁₀H₆Cl₂O₅

SMILES:

Clc1cc(cc(Cl)c1O)C=C(C(O)=O)C(O)=O

InChI:

InChI=1/C10H6Cl2O5/c11-6-2-4(3-7(12)8(6)13)1-5(9(14)15)10(16)17/h1-3,13H,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2128 kcal/mol

Physical Properties
Molecular Weight: 277.059 g/mol	logS: -2.97216	SlogP: 2.2516	Reactive groups: 0

Topological Properties
Globularity: 0.0731665	Sterimol/B1: 2.58778	Sterimol/B2: 2.83541	Sterimol/B3: 3.84107
Sterimol/B4: 6.04134	Sterimol/L: 12.7108

Surface and Volume Properties
Accessible surface: 428.752	Positive charged surface: 185.024	Negative charged surface: 243.728	Volume: 207.125
Hydrophobic surface: 225.805	Hydrophilic surface: 202.947

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02839006
PUBCHEM-ZINC01995858